MMsINC Database Search


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MMsINC code: MMs00852647

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C20H16N2O2S/c1-12-6-7-13-9-14-10-18(25-20(14)22-17(13)8-12)19(23)21-15-4-3-5-16(11-15)24-2/h3-11H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4045 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.88556	SlogP: 5.01882	Reactive groups: 0

Topological Properties
Globularity: 0.010407	Sterimol/B1: 2.53242	Sterimol/B2: 3.1175	Sterimol/B3: 3.54149
Sterimol/B4: 5.02144	Sterimol/L: 20.2885

Surface and Volume Properties
Accessible surface: 606.17	Positive charged surface: 340.246	Negative charged surface: 255.897	Volume: 325.625
Hydrophobic surface: 524.466	Hydrophilic surface: 81.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.